5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 522611
• 分子式: C23H27ClN4O4S
• 平均质量: 491.00288
• 单一同位素质量: 490.14415404
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)Cc2ncsc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)Cc1cscn1
• InChI: InChI=1S/C23H27ClN4O4S/c1-32-11-10-28-21(30)23(26-22(28)31,13-16-4-2-3-5-19(16)24)17-6-8-27(9-7-17)20(29)12-18-14-33-15-25-18/h2-5,14-15,17H,6-13H2,1H3,(H,26,31)
• InChIKey: QPNBZRNFHNERGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.490436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2246537
• LogD (pH = 7.4): 2.2245064
• Log P: 2.2248573
• 摩尔折射率: 124.9673 cm^3
• 极化性: 48.3216 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.42
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7